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-1.866 1.9099 -1.7009 0.2973 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044DB35A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040997328304478283 10076449 9 10087641507217464199 10625338 86 17676482826907244901 11061554 47 18202558467500485392 11135609 127 15769486635042185624 11211813 89 18408887347389911304 11409948 35 18337675197487343662 11607047 141 18187355491102129770 11672396 167 11170212981822099937 12082328 90 12823304468316930601 12522641 33 17346600755218846286 12539745 222 12829480433947313535 12539747 363 13334739046091501807 12559415 43 18411689989512790016 12838862 33 18342729728825702088 13553643 46 17894347770037931653 13673619 4 10231752276268442523 14117953 113 18343026597150207844 14150022 121 15864343611197517141 14150023 24 18408039611087817850 14251920 17 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9 18202565090123062820 395649 100 16630520774326460871 437795 83 18271240505476102965 44389302 135 13407067103263933536 4516262 110 18412542089680829230 4760202 170 17274818121779307664 54039377 194 9295288348449982339 5470011 282 12751516288676218856 54728670 133 12757412940595889423 5719381 82 10375869675597847277 57303763 39 13624112927600511248 6009941 240 17894918442742438099 636775 8 11312055469939444541 9937071 3 8070029978036391196 9953998 17 16443066114743326011 9995097 26 10231752301795042346 999808 66 10015859886967837473 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 580.73 38.3 1.88 1.28 5.43 0.86 -0.19 -25.95 0.65 -0.21 0.01 -2.1 -0.13 2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1239.969 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 323.7 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 69 76 28 29 18 43 38 46 64 62 85 83 54 66 25 52 49 39 60 37 34 16 42 24 3 27 19 75 33 30 7 57 87 48 67 71 70 88 74 73 84 82 10 12 86 78 68 53 81 6 2 41 56 59 72 50 61 77 58 47 51 55 21 35 40 80 8 79 26 23 11 15 31 9 4 36 13 17 5 22 20 32 45 44 14 63 65 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.08 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 0.46 23 -0.01 24 0.05 25 0.08 26 -0.15 27 0.16 28 -0.15 29 0.16 3 -0.58 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 0.27 7 0.14 8 0.41 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 cation 1 3 donor 1 5 acceptor 3 3 4 22 cation 5 1 4 22 23 25 rings 6 10 17 18 19 20 21 rings 6 5 24 26 27 28 29 rings 6 9 12 13 14 15 16 rings 29 0 0 0 0 0 0 0 1 2